1-(10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate

C23H30O4 — CID 618393

IUPAC1-(10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate
SMILESCC(=O)OC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3=CC(=O)C12C
InChIInChI=1S/C23H30O4/c1-13(27-14(2)24)18-7-8-19-17-6-5-15-11-16(25)9-10-22(15,3)20(17)12-21(26)23(18,19)4/h11-13,17-19H,5-10H2,1-4H3
InChIKeyYOEFKLWNEMLSQM-UHFFFAOYSA-N
MW370.49 g/mol
LogP4.19
Rot. Bonds2

About 1-(10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate

1-(10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate (PubChem CID 618393) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-(10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate.

Molecular Properties

Compound Name1-(10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate
PubChem CID618393
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name1-(10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate
SMILESCC(=O)OC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3=CC(=O)C12C
InChIInChI=1S/C23H30O4/c1-13(27-14(2)24)18-7-8-19-17-6-5-15-11-16(25)9-10-22(15,3)20(17)12-21(26)23(18,19)4/h11-13,17-19H,5-10H2,1-4H3
InChIKeyYOEFKLWNEMLSQM-UHFFFAOYSA-N
XLogP4.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-[(8R,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 124923055
acetyl 2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 90980285
1-[(8R,9S,10R,13R,14S,17S)-13-(difluoromethyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 70616490
17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 75021372
[2-[(8S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125125699
[2-[(13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 149430130
[2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate
CID 123963536
(8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18607933
(8S,10S,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 10990545
[(8S,10S,13S,14S,17S)-17-(2-iodoacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88694563
[2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 146633442
(8S,10S,13S,14S,17S)-17-[2-chloro-1-(hydroxymethoxy)ethenyl]-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57186090

Frequently Asked Questions

What is the IUPAC name of 1-(10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate?
The IUPAC name of 1-(10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate (CID 618393) is 1-(10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate.
What is the SMILES notation for 1-(10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate?
The canonical SMILES for 1-(10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate is CC(=O)OC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3=CC(=O)C12C.
What is the InChIKey of 1-(10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate?
The InChIKey is YOEFKLWNEMLSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-13(27-14(2)24)18-7-8-19-17-6-5-15-11-16(25)9-10-22(15,3)20(17)12-21(26)23(18,19)4/h11-13,17-19H,5-10H2,1-4H3.
What are the key properties of 1-(10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate?
1-(10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate has a molecular weight of 370.49 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate is sourced from PubChem (CID 618393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).